[Pw_forum] SURFACE RECONSTRUCTION USING RELAX CALCULATION

[Duy Le]

One can't choose between supercell and ibrav=0. Ibrav defines the
bravais index. Hence it defines the crystalline geometry, symmetry
group. Supercell is a method for studying the periodic boundary
condition in solid-state physics.

What ever the ibrav is, one need to define a supercell (direct or indirect way).

For study the surface reconstruction, one may use ibrav=0 in order to
avoid pre-chosen bravais index. It's just a guess. I haven't done so.

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Thu, Mar 11, 2010 at 4:07 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
> It's also ok with the  cell-parameters of only either cubic or hexagonal.
>
> So I prefer using supercell then putting ibrav=0
>
> Linh
>
>
> Duy Le wrote:
>> How about ibrav=0?
>> --------------------------------------------------
>> Duy Le
>> PhD Student
>> Department of Physics
>> University of Central Florida.
>>
>> "Men don't need hand to do things"
>>
>>
>>
>> On Wed, Mar 10, 2010 at 4:59 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
>>
>>> mohnish pandey wrote:
>>>
>>>>                    I want to get the results for surface
>>>> reconstructions computationally, but the problem is as we have specify
>>>> the "ibrav" i.e symmetry of the system the relax calculation only
>>>> optimizes the structure within the given symmetry.
>>>>
>>> Not exactly, the relax calculation plays a role to find out an optimal
>>> configuration from an initial configuration.
>>> If you want to consider the surface reconstruction of given material,
>>> you should build a supercell in that the defect or adatom can be existed.
>>>
>>> And how to form a supercell. Let see the previous archives of PW_forum
>>>
>>> Good luck
>>>
>>> Linh
>>>
>>>
>>>
>>>
>>> --
>>> -----------------------------------------------------
>>>  Nguyen Ngoc Linh, PhD Student
>>>  c/o:   SISSA & CNR-INFM Democritos,
>>>        via Beirut 2-4, 34014 Trieste (Italy)
>>>  email: nnlinh at sissa.it
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>>>  skype: ngoclinh84phys
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>
>
> --
> -----------------------------------------------------
>  Nguyen Ngoc Linh, PhD Student
>  c/o:   SISSA & CNR-INFM Democritos,
>        via Beirut 2-4, 34014 Trieste (Italy)
>  email: nnlinh at sissa.it
>  phone: +39 04 03787 319
>  skype: ngoclinh84phys
> -----------------------------------------------------
> "The physics is theoretical but the fun is real"
>
>
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